Structural Chemistry
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چکیده
▶ Offers original research papers on condensed and gaseous states of matter ▶ Spans artificial divisions in current literature among the areas of structure determination, energetics, and applications ▶ Offers broad discussion of results, observation of relationships among various properties, and applications of structure and energy information in all domains of chemistry ▶ 97% of authors who answered a survey reported that they would definitely publish or probably publish in the journal again
منابع مشابه
Investigation on Microstructure, Lattice and Structural Chemistry of Biogenic Silver Nanoparticles
The use of plant extract in the biosynthesis of nanoparticles (NPs) can be an eco-friendly approach and have been suggested as a possible alternative to classic methods namely physical and chemical procedures. This study was designed to examine the structural chemistry of silver nanoparticles (AgNPs) using both conventional heating and microwave irradiation methods.To o...
متن کاملSynthesis and X-Ray Structural Determination of 2,4,6,8- Tetraphenyl- 2,4,6,8- Tetraazabicyclo [3.3.0] Octane
Condensation of glyoxal, formaldehyde and anilines lead to the formation of 2,4,6,8- tetraphenyl and substituted phenyl 2,4,6,8-tetraazabicyclo [3.3.0] octanes. The reactions are sensitive to pH and temperature. Ortho derivatives of anilines do not participate in this condensation. X-ray structural determination reveals a cis-dienvelope geometery about the two fused rings.
متن کاملInvestigation of Structural and Optoelectronic Properties of Sc2O3 Nanoclusters: A DFT Study
In this manuscript, density functional theory was used to explore structural, vibrational and optical properties of the (Sc2O3)n (n=1-5) cluster systems using DFT/B3LYP/LanL2DZ level of computation. Different stable isomers were obtained and numerous chemical parameters such as HOMO-LUMO gap, ionization potential and electron affinity were calculated successfully. Stability of the clusters was ...
متن کاملStructural Investigation, Proton and Electron Affinities, Gas Phase Basicities, and Ionization Energies of Captopril
Captopril is one of the most significant angiotensin-converting enzyme inhibitors. In spite of numerous experimental and computational studies on its properties, not enough geometrical and thermodynamic data is available on this compound. So, this study aimed to investigate the structural properties and assignment of possible conformers of captopril in the gas-phase. To this end, 1152 unique tr...
متن کاملStructural characterization of BaZrO3 nanopowders prepared by stearic acid gel method
Pure barium zirconate nanopowders were successfully prepared in wet-chemistry synthesismethod, using barium stearate and tetra-n-butyl zirconate as Ba, Zr sources and stearic acid ascomplexing reagent. The gel was calcined at 800 and 900 °C in air. Results of thermal analysisare given, including both DTG and TG. Fourier transform infrared spectrometry (FTIR), X-raydiffraction (XRD), transmissio...
متن کاملDensity Functional Theory (DFT), Structural Properties, Natural Band Orbital and Energy Studies of N-(2-Fluorophenyl)-2,6-dimethyl-1,3-dioxan-4-amine
In this paper,N-(2-Fluorophenyl)-2,6-dimethyl-1,3-dioxan-4-amine (C12H16FNO2) optimized geometries and frequencies of the stationary point and energies in the ground state using DFT (B3LYP) methods with 6-311Gbasis set. The calculated HOMO and LUMO energies also confirmed that the charge transfer occurred within the molecule. Bond length and bond angles values forC12H16FNO2 were calculated by u...
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